N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C21H22ClF3N2O2S — CID 23095264

IUPACN-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2S/c1-3-4-5-19(28)26-15-7-9-16(10-8-15)30-13(2)20(29)27-18-11-6-14(22)12-17(18)21(23,24)25/h6-13H,3-5H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyAVEJAQBBESABIY-UHFFFAOYSA-N
MW458.93 g/mol
LogP6.61
Rot. Bonds8

About N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 23095264) has the molecular formula C21H22ClF3N2O2S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
PubChem CID23095264
Molecular FormulaC21H22ClF3N2O2S
Molecular Weight458.93 g/mol
Exact Mass458.10
IUPAC NameN-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2S/c1-3-4-5-19(28)26-15-7-9-16(10-8-15)30-13(2)20(29)27-18-11-6-14(22)12-17(18)21(23,24)25/h6-13H,3-5H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyAVEJAQBBESABIY-UHFFFAOYSA-N
XLogP6.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631397
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 22781764
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22781041
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)propanamide
CID 51235628

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 23095264) is N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is AVEJAQBBESABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2S/c1-3-4-5-19(28)26-15-7-9-16(10-8-15)30-13(2)20(29)27-18-11-6-14(22)12-17(18)21(23,24)25/h6-13H,3-5H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 458.93 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 23095264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).